N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C26H27N5O3S — CID 47090193

IUPACN-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4c(ccn4CC(=O)N(CC)CC)c3)ccc2c1=O
InChIInChI=1S/C26H27N5O3S/c1-4-12-31-25(34)20-9-7-18(15-21(20)28-26(31)35)24(33)27-19-8-10-22-17(14-19)11-13-30(22)16-23(32)29(5-2)6-3/h4,7-11,13-15H,1,5-6,12,16H2,2-3H3,(H,27,33)(H,28,35)
InChIKeyQSIWQDHTEJGLKO-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.32
Rot. Bonds8

About N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 47090193) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID47090193
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4c(ccn4CC(=O)N(CC)CC)c3)ccc2c1=O
InChIInChI=1S/C26H27N5O3S/c1-4-12-31-25(34)20-9-7-18(15-21(20)28-26(31)35)24(33)27-19-8-10-22-17(14-19)11-13-30(22)16-23(32)29(5-2)6-3/h4,7-11,13-15H,1,5-6,12,16H2,2-3H3,(H,27,33)(H,28,35)
InChIKeyQSIWQDHTEJGLKO-UHFFFAOYSA-N
XLogP4.32
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 39135012
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 78797158
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55766995
N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515007
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55663419
4,5-dichloro-N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-1H-pyrrole-2-carboxamide
CID 86874780

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 47090193) is N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4c(ccn4CC(=O)N(CC)CC)c3)ccc2c1=O.
What is the InChIKey of N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QSIWQDHTEJGLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-4-12-31-25(34)20-9-7-18(15-21(20)28-26(31)35)24(33)27-19-8-10-22-17(14-19)11-13-30(22)16-23(32)29(5-2)6-3/h4,7-11,13-15H,1,5-6,12,16H2,2-3H3,(H,27,33)(H,28,35).
What are the key properties of N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 47090193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).